5-methoxy-2-methyl-4-[2-(4-sulfophenyl)hydrazinyl]benzenesulfonic acid

C14H16N2O7S2 — CID 87134780

IUPAC5-methoxy-2-methyl-4-[2-(4-sulfophenyl)hydrazinyl]benzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c(C)cc1NNc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H16N2O7S2/c1-9-7-12(13(23-2)8-14(9)25(20,21)22)16-15-10-3-5-11(6-4-10)24(17,18)19/h3-8,15-16H,1-2H3,(H,17,18,19)(H,20,21,22)
InChIKeyXZRUIQWXRBSNBL-UHFFFAOYSA-N
MW388.42 g/mol
LogP1.94
Rot. Bonds6

About 5-methoxy-2-methyl-4-[2-(4-sulfophenyl)hydrazinyl]benzenesulfonic acid

5-methoxy-2-methyl-4-[2-(4-sulfophenyl)hydrazinyl]benzenesulfonic acid (PubChem CID 87134780) has the molecular formula C14H16N2O7S2 and a molecular weight of 388.42 g/mol. Its IUPAC name is 5-methoxy-2-methyl-4-[2-(4-sulfophenyl)hydrazinyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-methoxy-2-methyl-4-[2-(4-sulfophenyl)hydrazinyl]benzenesulfonic acid
PubChem CID87134780
Molecular FormulaC14H16N2O7S2
Molecular Weight388.42 g/mol
Exact Mass388.04
IUPAC Name5-methoxy-2-methyl-4-[2-(4-sulfophenyl)hydrazinyl]benzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c(C)cc1NNc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H16N2O7S2/c1-9-7-12(13(23-2)8-14(9)25(20,21)22)16-15-10-3-5-11(6-4-10)24(17,18)19/h3-8,15-16H,1-2H3,(H,17,18,19)(H,20,21,22)
InChIKeyXZRUIQWXRBSNBL-UHFFFAOYSA-N
XLogP1.94
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-[2-[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 118029533
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 89359765
ethane;5-methoxy-2-methyl-4-[(2-methyl-3-oxopentanoyl)amino]benzenesulfonic acid
CID 142838577
N-[4-[(2-methoxy-4,5-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 110776847
3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid
CID 91301925
4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid
CID 82478576
4-[(2-methoxybenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139945406
4-[bis[2-methoxy-4-(2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid
CID 135250908
CID 156592243
CID 156592243
5-methoxy-4-methyl-2-(3-oxobutanoylamino)benzenesulfonic acid
CID 18365872
5-methoxy-2-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid
CID 58611266

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methyl-4-[2-(4-sulfophenyl)hydrazinyl]benzenesulfonic acid?
The IUPAC name of 5-methoxy-2-methyl-4-[2-(4-sulfophenyl)hydrazinyl]benzenesulfonic acid (CID 87134780) is 5-methoxy-2-methyl-4-[2-(4-sulfophenyl)hydrazinyl]benzenesulfonic acid.
What is the SMILES notation for 5-methoxy-2-methyl-4-[2-(4-sulfophenyl)hydrazinyl]benzenesulfonic acid?
The canonical SMILES for 5-methoxy-2-methyl-4-[2-(4-sulfophenyl)hydrazinyl]benzenesulfonic acid is COc1cc(S(=O)(=O)O)c(C)cc1NNc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 5-methoxy-2-methyl-4-[2-(4-sulfophenyl)hydrazinyl]benzenesulfonic acid?
The InChIKey is XZRUIQWXRBSNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O7S2/c1-9-7-12(13(23-2)8-14(9)25(20,21)22)16-15-10-3-5-11(6-4-10)24(17,18)19/h3-8,15-16H,1-2H3,(H,17,18,19)(H,20,21,22).
What are the key properties of 5-methoxy-2-methyl-4-[2-(4-sulfophenyl)hydrazinyl]benzenesulfonic acid?
5-methoxy-2-methyl-4-[2-(4-sulfophenyl)hydrazinyl]benzenesulfonic acid has a molecular weight of 388.42 g/mol, XLogP of 1.94, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-4-[2-(4-sulfophenyl)hydrazinyl]benzenesulfonic acid is sourced from PubChem (CID 87134780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).